[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

C40H69O9P — CID 165231011

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 165231011) has the molecular formula C40H69O9P and a molecular weight of 724.96 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 165231011
• Molecular Formula: C40H69O9P
• Molecular Weight: 724.96 g/mol
• Exact Mass: 724.47
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C40H69O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-46-36-39(37-48-50(44,45)47-35-38(42)34-41)49-40(43)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,21,23,38-39,41-42H,3-4,6,9,12,15,19-20,22,24-37H2,1-2H3,(H,44,45)/b7-5-,10-8-,13-11-,16-14-,18-17-,23-21-
• InChIKey: ISNRUSMZUDYRMZ-IHORMSJVSA-N
• XLogP: 9.80
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 165231011) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is ISNRUSMZUDYRMZ-IHORMSJVSA-N. The full InChI is InChI=1S/C40H69O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-46-36-39(37-48-50(44,45)47-35-38(42)34-41)49-40(43)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,21,23,38-39,41-42H,3-4,6,9,12,15,19-20,22,24-37H2,1-2H3,(H,44,45)/b7-5-,10-8-,13-11-,16-14-,18-17-,23-21-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 724.96 g/mol, XLogP of 9.80, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 165231011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).